5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C31H26Cl2N2O — CID 67798817

IUPAC5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESC=Cc1ccc(CCN2c3cc(Cl)c(Cl)cc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1
InChIInChI=1S/C31H26Cl2N2O/c1-4-20-9-11-21(12-10-20)15-16-35-27-18-26(33)25(32)17-24(27)30(2,3)31(35)19-34-29-23-8-6-5-7-22(23)13-14-28(29)36-31/h4-14,17-19H,1,15-16H2,2-3H3
InChIKeyJDHJPRYGSMUUJY-UHFFFAOYSA-N
MW513.47 g/mol
LogP8.62
Rot. Bonds4

About 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 67798817) has the molecular formula C31H26Cl2N2O and a molecular weight of 513.47 g/mol. Its IUPAC name is 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID67798817
Molecular FormulaC31H26Cl2N2O
Molecular Weight513.47 g/mol
Exact Mass512.14
IUPAC Name5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESC=Cc1ccc(CCN2c3cc(Cl)c(Cl)cc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1
InChIInChI=1S/C31H26Cl2N2O/c1-4-20-9-11-21(12-10-20)15-16-35-27-18-26(33)25(32)17-24(27)30(2,3)31(35)19-34-29-23-8-6-5-7-22(23)13-14-28(29)36-31/h4-14,17-19H,1,15-16H2,2-3H3
InChIKeyJDHJPRYGSMUUJY-UHFFFAOYSA-N
XLogP8.62
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 67798817) is 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is C=Cc1ccc(CCN2c3cc(Cl)c(Cl)cc3C(C)(C)C23C=Nc2c(ccc4ccccc24)O3)cc1.
What is the InChIKey of 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is JDHJPRYGSMUUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O/c1-4-20-9-11-21(12-10-20)15-16-35-27-18-26(33)25(32)17-24(27)30(2,3)31(35)19-34-29-23-8-6-5-7-22(23)13-14-28(29)36-31/h4-14,17-19H,1,15-16H2,2-3H3.
What are the key properties of 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 513.47 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5',6'-dichloro-1'-[2-(4-ethenylphenyl)ethyl]-3',3'-dimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 67798817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).